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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:36:57 UTC

Update Date

2021-09-26 23:00:49 UTC

HMDB ID

HMDB0249758

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cefcapene pivoxil

Description

Cefcapene pivoxil belongs to the class of organic compounds known as cephalosporin 3'-carbamates. These are cephalosporins that are substituted at the 3'-position by a carbamate group. Based on a literature review a significant number of articles have been published on Cefcapene pivoxil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cefcapene pivoxil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cefcapene pivoxil is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112108372D          

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M  END

HMDB0249758
     RDKit          3D
Cefcapene pivoxil
 67 69  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112108372D          

 38 40  0  0  0  0            999 V2000
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 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249758

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC=C(C(=O)NC1C2SCC(COC(N)=O)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C1=CSC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N5O8S2/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-15(11(7-34-22(25)33)8-37-18(14)28)19(31)35-10-36-20(32)23(2,3)4/h6,9,14,18H,5,7-8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29)

> <INCHI_KEY>
WVPAABNYMHNFJG-UHFFFAOYSA-N

> <FORMULA>
C23H29N5O8S2

> <MOLECULAR_WEIGHT>
567.63

> <EXACT_MASS>
567.145755262

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
57.64464519395896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enamido]-3-[(carbamoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyloxy}methyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.130945956666667

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.489559944563688

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.47821611453964

> <JCHEM_PKA_STRONGEST_BASIC>
3.8871738304567756

> <JCHEM_POLAR_SURFACE_AREA>
193.23999999999998

> <JCHEM_REFRACTIVITY>
137.96809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enamido]-3-[(carbamoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyloxy}methyl 2,2-dimethylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249758
     RDKit          3D
Cefcapene pivoxil
 67 69  0  0  0  0  0  0  0  0999 V2000
   -7.5110    3.2064   -1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7982    1.8191   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5198    1.2784   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541    0.7065    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550    0.2759    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193   -0.2842    1.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    0.4293   -0.2650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321   -0.0142    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    0.9970   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    2.2526   -0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310   -0.0854   -0.5827 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -0.5680   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    0.3281    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.4685    0.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499    0.0955    0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    1.0002    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    0.4412    0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177    1.1848    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059    2.3317    1.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8095    0.6718    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   -0.5628    2.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7753    1.7272    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1842    0.2976   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -1.7519   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -2.2544   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -2.4753   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -3.2487   -3.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -3.0942   -4.4702 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -4.1400   -3.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -2.7143   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -2.5371   -0.7537 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -0.7570   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2677    0.2983    1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5896    0.1558    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2277   -0.2086    2.6905 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7659   -0.1529    3.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5376   -0.3671    4.9777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8869    0.1349    2.6286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3826    3.5018   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6271    3.0761   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3273    3.8847   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4820    2.0718   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2670    1.2162   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924    1.4061   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    0.8738   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -0.4819    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.9286    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    1.1626    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9837   -1.4801    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8987   -0.4832    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1386   -0.6443    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9931    2.3811    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6863    1.2725    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140    2.3709    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2234    0.6076   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281    0.8509   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0299   -0.8118   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -3.2851   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -1.6773   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -3.1493   -5.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200   -2.9366   -4.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -2.5885   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073   -3.7748   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -0.5230   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1689    0.1984    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152   -1.3001    5.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1989    0.4476    5.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 12 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
  4 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 32  8  1  0
 38 33  1  0
 32 11  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  7 45  1  0
  8 46  1  0
 16 47  1  0
 16 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 25 58  1  0
 25 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 32 64  1  0
 34 65  1  0
 37 66  1  0
 37 67  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -7.527  -1.316   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.040  -1.715   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.641  -3.203   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.154  -3.601   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.755  -5.089   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.317  -5.641   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -2.398  -7.178   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      -3.885  -7.577   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -4.724  -6.285   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -4.437  -9.015   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -3.065  -2.512   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.463  -1.025   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -1.577  -2.911   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.488  -1.822   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.052  -1.822   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.052  -0.282   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.488  -0.282   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.577   0.807   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.386   0.488   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.719  -0.282   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.719  -1.822   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0       2.386  -2.592   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0       5.053   0.488   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.387  -0.282   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.720   0.488   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.720   2.028   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       9.054  -0.282   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.386   2.028   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.719   2.798   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.052   2.798   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.052   4.338   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.282   5.108   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.282   6.648   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.052   7.418   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.616   7.418   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.949   8.188   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.846   8.752   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.386   6.084   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8                                                            
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   14   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20   28                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   15                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   19   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

COMPND    HMDB0249758
HETATM    1  C1  UNL     1      -7.511   3.206  -1.917  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.798   1.819  -1.271  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.520   1.278  -0.763  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.254   0.707   0.361  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.855   0.276   0.605  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.619  -0.284   1.716  1.00  0.00           O  
HETATM    7  N1  UNL     1      -3.787   0.429  -0.265  1.00  0.00           N  
HETATM    8  C6  UNL     1      -2.432  -0.014   0.036  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.392   0.997  -0.309  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.306   2.253  -0.344  1.00  0.00           O  
HETATM   11  N2  UNL     1      -0.531  -0.085  -0.583  1.00  0.00           N  
HETATM   12  C8  UNL     1       0.815  -0.568  -0.552  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.832   0.328   0.044  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.442   1.468   0.497  1.00  0.00           O  
HETATM   15  O4  UNL     1       3.150   0.095   0.175  1.00  0.00           O  
HETATM   16  C10 UNL     1       4.086   1.000   0.754  1.00  0.00           C  
HETATM   17  O5  UNL     1       5.378   0.441   0.739  1.00  0.00           O  
HETATM   18  C11 UNL     1       6.418   1.185   1.256  1.00  0.00           C  
HETATM   19  O6  UNL     1       6.206   2.332   1.724  1.00  0.00           O  
HETATM   20  C12 UNL     1       7.809   0.672   1.282  1.00  0.00           C  
HETATM   21  C13 UNL     1       7.951  -0.563   2.143  1.00  0.00           C  
HETATM   22  C14 UNL     1       8.775   1.727   1.729  1.00  0.00           C  
HETATM   23  C15 UNL     1       8.184   0.298  -0.154  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.074  -1.752  -1.067  1.00  0.00           C  
HETATM   25  C17 UNL     1       2.461  -2.254  -1.036  1.00  0.00           C  
HETATM   26  O7  UNL     1       2.996  -2.475  -2.269  1.00  0.00           O  
HETATM   27  C18 UNL     1       2.845  -3.249  -3.314  1.00  0.00           C  
HETATM   28  N3  UNL     1       3.695  -3.094  -4.470  1.00  0.00           N  
HETATM   29  O8  UNL     1       1.980  -4.140  -3.368  1.00  0.00           O  
HETATM   30  C19 UNL     1       0.112  -2.714  -1.644  1.00  0.00           C  
HETATM   31  S1  UNL     1      -1.495  -2.537  -0.754  1.00  0.00           S  
HETATM   32  C20 UNL     1      -1.705  -0.757  -1.019  1.00  0.00           C  
HETATM   33  C21 UNL     1      -7.268   0.298   1.387  1.00  0.00           C  
HETATM   34  C22 UNL     1      -8.590   0.156   1.116  1.00  0.00           C  
HETATM   35  S2  UNL     1      -9.228  -0.209   2.690  1.00  0.00           S  
HETATM   36  C23 UNL     1      -7.766  -0.153   3.561  1.00  0.00           C  
HETATM   37  N4  UNL     1      -7.538  -0.367   4.978  1.00  0.00           N  
HETATM   38  N5  UNL     1      -6.887   0.135   2.629  1.00  0.00           N  
HETATM   39  H1  UNL     1      -8.383   3.502  -2.535  1.00  0.00           H  
HETATM   40  H2  UNL     1      -6.627   3.076  -2.551  1.00  0.00           H  
HETATM   41  H3  UNL     1      -7.327   3.885  -1.067  1.00  0.00           H  
HETATM   42  H4  UNL     1      -8.482   2.072  -0.414  1.00  0.00           H  
HETATM   43  H5  UNL     1      -8.267   1.216  -2.024  1.00  0.00           H  
HETATM   44  H6  UNL     1      -5.692   1.406  -1.489  1.00  0.00           H  
HETATM   45  H7  UNL     1      -3.892   0.874  -1.192  1.00  0.00           H  
HETATM   46  H8  UNL     1      -2.364  -0.482   1.017  1.00  0.00           H  
HETATM   47  H9  UNL     1       4.061   1.929   0.147  1.00  0.00           H  
HETATM   48  H10 UNL     1       3.781   1.163   1.806  1.00  0.00           H  
HETATM   49  H11 UNL     1       7.984  -1.480   1.533  1.00  0.00           H  
HETATM   50  H12 UNL     1       8.899  -0.483   2.724  1.00  0.00           H  
HETATM   51  H13 UNL     1       7.139  -0.644   2.900  1.00  0.00           H  
HETATM   52  H14 UNL     1       8.993   2.381   0.854  1.00  0.00           H  
HETATM   53  H15 UNL     1       9.686   1.272   2.150  1.00  0.00           H  
HETATM   54  H16 UNL     1       8.314   2.371   2.517  1.00  0.00           H  
HETATM   55  H17 UNL     1       9.223   0.608  -0.369  1.00  0.00           H  
HETATM   56  H18 UNL     1       7.528   0.851  -0.851  1.00  0.00           H  
HETATM   57  H19 UNL     1       8.030  -0.812  -0.291  1.00  0.00           H  
HETATM   58  H20 UNL     1       2.423  -3.285  -0.453  1.00  0.00           H  
HETATM   59  H21 UNL     1       3.140  -1.677  -0.432  1.00  0.00           H  
HETATM   60  H22 UNL     1       3.218  -3.149  -5.404  1.00  0.00           H  
HETATM   61  H23 UNL     1       4.720  -2.937  -4.377  1.00  0.00           H  
HETATM   62  H24 UNL     1      -0.097  -2.588  -2.713  1.00  0.00           H  
HETATM   63  H25 UNL     1       0.407  -3.775  -1.419  1.00  0.00           H  
HETATM   64  H26 UNL     1      -2.061  -0.523  -2.043  1.00  0.00           H  
HETATM   65  H27 UNL     1      -9.169   0.198   0.175  1.00  0.00           H  
HETATM   66  H28 UNL     1      -7.715  -1.300   5.407  1.00  0.00           H  
HETATM   67  H29 UNL     1      -7.199   0.448   5.502  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4    4   44
CONECT    4    5   33
CONECT    5    6    6    7
CONECT    7    8   45
CONECT    8    9   32   46
CONECT    9   10   10   11
CONECT   11   12   32
CONECT   12   13   24   24
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   47   48
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   22   23
CONECT   21   49   50   51
CONECT   22   52   53   54
CONECT   23   55   56   57
CONECT   24   25   30
CONECT   25   26   58   59
CONECT   26   27
CONECT   27   28   29   29
CONECT   28   60   61
CONECT   30   31   62   63
CONECT   31   32
CONECT   32   64
CONECT   33   34   34   38
CONECT   34   35   65
CONECT   35   36
CONECT   36   37   38   38
CONECT   37   66   67
END

HMDB0249758
     RDKit          3D
Cefcapene pivoxil
 67 69  0  0  0  0  0  0  0  0999 V2000
   -7.5110    3.2064   -1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7982    1.8191   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5198    1.2784   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541    0.7065    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550    0.2759    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193   -0.2842    1.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    0.4293   -0.2650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321   -0.0142    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    0.9970   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    2.2526   -0.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310   -0.0854   -0.5827 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -0.5680   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320    0.3281    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.4685    0.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499    0.0955    0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    1.0002    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    0.4412    0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177    1.1848    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059    2.3317    1.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8095    0.6718    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   -0.5628    2.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7753    1.7272    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1842    0.2976   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -1.7519   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -2.2544   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -2.4753   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -3.2487   -3.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -3.0942   -4.4702 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -4.1400   -3.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1120   -2.7143   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -2.5371   -0.7537 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -0.7570   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2677    0.2983    1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5896    0.1558    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2277   -0.2086    2.6905 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7659   -0.1529    3.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5376   -0.3671    4.9777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8869    0.1349    2.6286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3826    3.5018   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6271    3.0761   -2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3273    3.8847   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4820    2.0718   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2670    1.2162   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924    1.4061   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    0.8738   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -0.4819    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.9286    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    1.1626    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9837   -1.4801    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8987   -0.4832    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1386   -0.6443    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9931    2.3811    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6863    1.2725    2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140    2.3709    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2234    0.6076   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281    0.8509   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0299   -0.8118   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -3.2851   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -1.6773   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -3.1493   -5.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200   -2.9366   -4.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -2.5885   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073   -3.7748   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -0.5230   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1689    0.1984    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152   -1.3001    5.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1989    0.4476    5.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 12 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
  4 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 32  8  1  0
 38 33  1  0
 32 11  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  7 45  1  0
  8 46  1  0
 16 47  1  0
 16 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 25 58  1  0
 25 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 32 64  1  0
 34 65  1  0
 37 66  1  0
 37 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[2-({[(2,2-dimethylpropanoyl)oxy]methoxy}carbonyl)-3-[(C-hydroxycarbonimidoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)pent-2-enimidate	HMDB

Chemical Formula

C₂₃H₂₉N₅O₈S₂

Average Molecular Weight

567.63

Monoisotopic Molecular Weight

567.145755262

IUPAC Name

{7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enamido]-3-[(carbamoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyloxy}methyl 2,2-dimethylpropanoate

Traditional Name

{7-[2-(2-amino-1,3-thiazol-4-yl)pent-2-enamido]-3-[(carbamoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyloxy}methyl 2,2-dimethylpropanoate

CAS Registry Number

Not Available

SMILES

CCC=C(C(=O)NC1C2SCC(COC(N)=O)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C1=CSC(N)=N1

InChI Identifier

InChI=1S/C23H29N5O8S2/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-15(11(7-34-22(25)33)8-37-18(14)28)19(31)35-10-36-20(32)23(2,3)4/h6,9,14,18H,5,7-8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29)

InChI Key

WVPAABNYMHNFJG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cephalosporin 3'-carbamates. These are cephalosporins that are substituted at the 3'-position by a carbamate group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephalosporin 3'-carbamates

Alternative Parents

Substituents

Cephalosporin 3'-carbamate
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Acylal
2,4-disubstituted 1,3-thiazole
Dicarboxylic acid or derivatives
Primary aromatic amine
Meta-thiazine
1,3-thiazol-2-amine
N-acyl-amine
Thiazole
Alpha,beta-unsaturated carboxylic ester
Tertiary carboxylic acid amide
Carbamic acid ester
Azole
Heteroaromatic compound
Enoate ester
Carboxylic acid ester
Secondary carboxylic acid amide
Carboxamide group
Azetidine
Amino acid or derivatives
Acetal
Azacycle
Dialkylthioether
Carboxylic acid derivative
Hemithioaminal
Thioether
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.14	ALOGPS
logP	2.13	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.48	ChemAxon
pKa (Strongest Basic)	3.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	193.24 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	137.97 m³·mol⁻¹	ChemAxon
Polarizability	57.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	223.944	30932474
DeepCCS	[M-H]-	221.549	30932474
DeepCCS	[M-2H]-	254.431	30932474
DeepCCS	[M+Na]+	230.178	30932474
AllCCS	[M+H]+	221.4	32859911
AllCCS	[M+H-H2O]+	220.3	32859911
AllCCS	[M+NH4]+	222.4	32859911
AllCCS	[M+Na]+	222.7	32859911
AllCCS	[M-H]-	213.6	32859911
AllCCS	[M+Na-2H]-	215.4	32859911
AllCCS	[M+HCOO]-	217.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefcapene pivoxil	CCC=C(C(=O)NC1C2SCC(COC(N)=O)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C1=CSC(N)=N1	5299.9	Standard polar	33892256
Cefcapene pivoxil	CCC=C(C(=O)NC1C2SCC(COC(N)=O)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C1=CSC(N)=N1	3855.5	Standard non polar	33892256
Cefcapene pivoxil	CCC=C(C(=O)NC1C2SCC(COC(N)=O)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C1=CSC(N)=N1	4634.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefcapene pivoxil,1TMS,isomer #1	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)C1=CSC(N)=N1	4392.7	Semi standard non polar	33892256
Cefcapene pivoxil,1TMS,isomer #1	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)C1=CSC(N)=N1	3830.6	Standard non polar	33892256
Cefcapene pivoxil,1TMS,isomer #1	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)C1=CSC(N)=N1	7502.2	Standard polar	33892256
Cefcapene pivoxil,1TMS,isomer #2	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)C1=CSC(N[Si](C)(C)C)=N1	4397.4	Semi standard non polar	33892256
Cefcapene pivoxil,1TMS,isomer #2	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)C1=CSC(N[Si](C)(C)C)=N1	3758.5	Standard non polar	33892256
Cefcapene pivoxil,1TMS,isomer #2	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)C1=CSC(N[Si](C)(C)C)=N1	7736.2	Standard polar	33892256
Cefcapene pivoxil,1TMS,isomer #3	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	4250.4	Semi standard non polar	33892256
Cefcapene pivoxil,1TMS,isomer #3	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	3717.3	Standard non polar	33892256
Cefcapene pivoxil,1TMS,isomer #3	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	7589.1	Standard polar	33892256
Cefcapene pivoxil,2TMS,isomer #1	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	4365.9	Semi standard non polar	33892256
Cefcapene pivoxil,2TMS,isomer #1	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	3865.4	Standard non polar	33892256
Cefcapene pivoxil,2TMS,isomer #1	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	7095.9	Standard polar	33892256
Cefcapene pivoxil,2TMS,isomer #2	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	4213.5	Semi standard non polar	33892256
Cefcapene pivoxil,2TMS,isomer #2	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	3821.5	Standard non polar	33892256
Cefcapene pivoxil,2TMS,isomer #2	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	6839.7	Standard polar	33892256
Cefcapene pivoxil,2TMS,isomer #3	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)C1=CSC(N)=N1	4345.5	Semi standard non polar	33892256
Cefcapene pivoxil,2TMS,isomer #3	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)C1=CSC(N)=N1	3907.1	Standard non polar	33892256
Cefcapene pivoxil,2TMS,isomer #3	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)C1=CSC(N)=N1	7119.9	Standard polar	33892256
Cefcapene pivoxil,2TMS,isomer #4	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4222.4	Semi standard non polar	33892256
Cefcapene pivoxil,2TMS,isomer #4	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	3765.7	Standard non polar	33892256
Cefcapene pivoxil,2TMS,isomer #4	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	7064.5	Standard polar	33892256
Cefcapene pivoxil,2TMS,isomer #5	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4319.9	Semi standard non polar	33892256
Cefcapene pivoxil,2TMS,isomer #5	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3873.3	Standard non polar	33892256
Cefcapene pivoxil,2TMS,isomer #5	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	7273.2	Standard polar	33892256
Cefcapene pivoxil,3TMS,isomer #1	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4219.3	Semi standard non polar	33892256
Cefcapene pivoxil,3TMS,isomer #1	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	3870.0	Standard non polar	33892256
Cefcapene pivoxil,3TMS,isomer #1	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	6261.9	Standard polar	33892256
Cefcapene pivoxil,3TMS,isomer #2	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	4338.4	Semi standard non polar	33892256
Cefcapene pivoxil,3TMS,isomer #2	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	3949.2	Standard non polar	33892256
Cefcapene pivoxil,3TMS,isomer #2	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)C1=CSC(N[Si](C)(C)C)=N1	6586.3	Standard polar	33892256
Cefcapene pivoxil,3TMS,isomer #3	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4286.6	Semi standard non polar	33892256
Cefcapene pivoxil,3TMS,isomer #3	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3961.0	Standard non polar	33892256
Cefcapene pivoxil,3TMS,isomer #3	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	6505.4	Standard polar	33892256
Cefcapene pivoxil,3TMS,isomer #4	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	4178.6	Semi standard non polar	33892256
Cefcapene pivoxil,3TMS,isomer #4	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	3909.3	Standard non polar	33892256
Cefcapene pivoxil,3TMS,isomer #4	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CSC(N)=N1	6517.0	Standard polar	33892256
Cefcapene pivoxil,3TMS,isomer #5	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4153.6	Semi standard non polar	33892256
Cefcapene pivoxil,3TMS,isomer #5	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3877.3	Standard non polar	33892256
Cefcapene pivoxil,3TMS,isomer #5	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	6624.8	Standard polar	33892256
Cefcapene pivoxil,4TMS,isomer #1	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4196.5	Semi standard non polar	33892256
Cefcapene pivoxil,4TMS,isomer #1	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	3963.9	Standard non polar	33892256
Cefcapene pivoxil,4TMS,isomer #1	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	5853.6	Standard polar	33892256
Cefcapene pivoxil,4TMS,isomer #2	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4158.4	Semi standard non polar	33892256
Cefcapene pivoxil,4TMS,isomer #2	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3968.1	Standard non polar	33892256
Cefcapene pivoxil,4TMS,isomer #2	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	5745.3	Standard polar	33892256
Cefcapene pivoxil,4TMS,isomer #3	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4281.6	Semi standard non polar	33892256
Cefcapene pivoxil,4TMS,isomer #3	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4046.2	Standard non polar	33892256
Cefcapene pivoxil,4TMS,isomer #3	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	6061.1	Standard polar	33892256
Cefcapene pivoxil,1TBDMS,isomer #1	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC12)C1=CSC(N)=N1	4562.9	Semi standard non polar	33892256
Cefcapene pivoxil,1TBDMS,isomer #1	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC12)C1=CSC(N)=N1	4000.3	Standard non polar	33892256
Cefcapene pivoxil,1TBDMS,isomer #1	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC12)C1=CSC(N)=N1	7317.3	Standard polar	33892256
Cefcapene pivoxil,1TBDMS,isomer #2	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4547.4	Semi standard non polar	33892256
Cefcapene pivoxil,1TBDMS,isomer #2	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3978.3	Standard non polar	33892256
Cefcapene pivoxil,1TBDMS,isomer #2	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	7540.9	Standard polar	33892256
Cefcapene pivoxil,1TBDMS,isomer #3	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4397.7	Semi standard non polar	33892256
Cefcapene pivoxil,1TBDMS,isomer #3	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	3904.8	Standard non polar	33892256
Cefcapene pivoxil,1TBDMS,isomer #3	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	7462.4	Standard polar	33892256
Cefcapene pivoxil,2TBDMS,isomer #1	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4670.5	Semi standard non polar	33892256
Cefcapene pivoxil,2TBDMS,isomer #1	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4226.1	Standard non polar	33892256
Cefcapene pivoxil,2TBDMS,isomer #1	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	6744.3	Standard polar	33892256
Cefcapene pivoxil,2TBDMS,isomer #2	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4507.7	Semi standard non polar	33892256
Cefcapene pivoxil,2TBDMS,isomer #2	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4160.9	Standard non polar	33892256
Cefcapene pivoxil,2TBDMS,isomer #2	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	6648.8	Standard polar	33892256
Cefcapene pivoxil,2TBDMS,isomer #3	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC12)C1=CSC(N)=N1	4662.1	Semi standard non polar	33892256
Cefcapene pivoxil,2TBDMS,isomer #3	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC12)C1=CSC(N)=N1	4232.7	Standard non polar	33892256
Cefcapene pivoxil,2TBDMS,isomer #3	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CSC12)C1=CSC(N)=N1	6857.7	Standard polar	33892256
Cefcapene pivoxil,2TBDMS,isomer #4	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4522.2	Semi standard non polar	33892256
Cefcapene pivoxil,2TBDMS,isomer #4	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4150.8	Standard non polar	33892256
Cefcapene pivoxil,2TBDMS,isomer #4	CCC=C(C(=O)N(C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	6834.3	Standard polar	33892256
Cefcapene pivoxil,2TBDMS,isomer #5	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4611.6	Semi standard non polar	33892256
Cefcapene pivoxil,2TBDMS,isomer #5	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4238.9	Standard non polar	33892256
Cefcapene pivoxil,2TBDMS,isomer #5	CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	6993.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefcapene pivoxil 10V, Positive-QTOF	splash10-014i-0114190000-9dcd0ab4275df14fcad5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefcapene pivoxil 20V, Positive-QTOF	splash10-0a59-7914240000-de52b34212998267477e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefcapene pivoxil 40V, Positive-QTOF	splash10-05o0-5913120000-a8684dc754e51091b3dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefcapene pivoxil 10V, Negative-QTOF	splash10-0f8i-3973650000-986c7dd49144098d0908	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefcapene pivoxil 20V, Negative-QTOF	splash10-0pbm-4461900000-011d1123bf8546eacef1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefcapene pivoxil 40V, Negative-QTOF	splash10-052o-9220300000-2798800faccf0421c1b2	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26469102

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cefcapene

METLIN ID

Not Available

PubChem Compound

3025814

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cefcapene pivoxil (HMDB0249758)

MOL for HMDB0249758 (Cefcapene pivoxil)

3D MOL for HMDB0249758 (Cefcapene pivoxil)

3D SDF for HMDB0249758 (Cefcapene pivoxil)

3D-SDF for HMDB0249758 (Cefcapene pivoxil)

PDB for HMDB0249758 (Cefcapene pivoxil)

3D PDB for HMDB0249758 (Cefcapene pivoxil)

SMILES for HMDB0249758 (Cefcapene pivoxil)

INCHI for HMDB0249758 (Cefcapene pivoxil)

Structure for HMDB0249758 (Cefcapene pivoxil)

3D Structure for HMDB0249758 (Cefcapene pivoxil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra